1-(4-{[3-(2,2-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 458041
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C(CNCC2)(C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCNCC1(C)C)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13(23)14-4-6-15(7-5-14)25-11-16-10-17(21-26-16)18(24)22-9-8-20-12-19(22,2)3/h4-7,10,20H,8-9,11-12H2,1-3H3
• InChIKey: SQYAJSWLWTWQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,2-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2,2-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-[4-({3-[(2,2-dimethylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2721373
• LogD (pH = 7.4): 0.4621945
• Log P: 1.2273078
• 摩尔折射率: 97.1683 cm^3
• 极化性: 36.878147 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5